CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12806_p0 (10584)

Formula C₃₉H₄₉ClN₄O₂

MW 641.29

InChIKey YANGEESWIGIKOP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 100

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 8.47

logP 7.6487

PSA 50.6

MR 199.013

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.28334

PM7_Total_Energy_ev -7053.20381

PM7_Electronic_Energy_ev -84549.12376

PM7_Dipole_Debye 4.72369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.541

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 588.88

PM7_COSMO_Volue_cubic_ang 835.75

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 8.541

PM7_Energy_Gap_ev 7.784

PM7_Global_Hardness_ev 3.892

PM7_Global_Softness_ev 0.2569373072970195

PM7_Chemical_Potential_ev -4.649

PM7_Electronigativity_ev 4.649

PM7_Back_Donation_Energy_ev -0.973

PM7_Electrophilicity_ev 2.776618833504625

OPENEYE_Name 2-[[(1~{S},2~{R})-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one

SMILES c1ccc2c(c1)c(nn(c2=O)CC3CCCN3CCCCc4ccc(cc4)OCCCN5CCCCCC5)Cc6ccc(cc6)Cl

Canonical_SMILES Clc1ccc(cc1)Cc1nn(C[C@H]2CCCN2CCCCc2ccc(cc2)OCCCN2CCCCCC2)c(=O)c2c1cccc2

InChI 1/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2

InChI_3D 1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1

AuxInfo 1/0/N:21,22,1,2,34,23,24,35,25,36,32,26,3,4,7,8,5,6,11,12,9,10,27,28,38,37,29,39,31,33,16,15,18,30,17,13,14,19,20,46,40,42,43,41,44,45/E:(1,2)(6,7)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s7d8;s5d6;s9d10;s11d12;s13;s14;;s21;s21;s22;;s25;s23;s24;s25;s26;s15s19;s16;s30;s32;s34;;s35;s36;s36;d19;s20s33s40;s27s28s38;s29s30s37;d20;s17s39;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;4.7996,7.4819,0;6.5346,7.4779,0;3.471,-2.9965,0;1.736,-2.9963,0;4.8019,8.4871,0;6.5369,8.4831,0;3.4709,-4.0017,0;1.7359,-4.0015,0;1.7371,0,0;1.7358,1.0057,0;2.6036,-2.4989,0;5.666,6.9824,0;5.6706,8.9928,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.5599,13.5342,0;.0589,12.6621,0;1.555,13.6838,0;.4217,11.7265,0;6.1522,-.3106,0;5.1507,-.3098,0;2.2922,12.9977,0;1.3811,11.4341,0;6.4594,.641,0;4.8396,.6422,0;2.6037,-1.4989,0;5.6636,5.9824,0;4.3394,1.5081,0;5.6613,4.9824,0;5.659,3.9824,0;3.9432,10.9968,0;5.6567,2.9824,0;3.0784,11.4988,0;4.8081,10.4948,0;3.4748,.0022,0;3.4735,1.0079,0;2.2135,12.0008,0;5.6526,1.2324,0;2.5985,2.5124,0;5.6729,9.9928,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.3664,7.2323,0;6.9667,7.2262,0;3.9037,-2.7459,0;1.3034,-2.7456,0;4.3688,8.7368,0;6.9713,8.7308,0;3.9046,-4.2505,0;1.3021,-4.2502,0;.0819,13.681,0;.597,14.0329,0;-.3548,12.3812,0;-.3077,13.0021,0;1.3727,14.1494,0;1.9685,13.965,0;.3848,11.2279,0;-.0728,11.6528,0;6.0999,-.8079,0;6.6413,-.4141,0;4.6617,-.4142,0;5.2029,-.8071,0;2.5432,13.4301,0;2.7695,12.8488,0;1.7479,11.0943,0;1.132,11.0006,0;6.9162,.4375,0;6.7104,1.0734,0;4.383,.4384,0;2.1037,-1.4988,0;3.1037,-1.499,0;6.1636,5.9812,0;5.1636,5.9835,0;4.0893,1.9411,0;4.7723,1.7583,0;5.1613,4.9835,0;6.1613,4.9812,0;5.159,3.9836,0;6.159,3.9812,0;4.1942,11.4292,0;3.6922,10.5644,0;5.1567,2.9836,0;6.1567,2.9812,0;2.8274,11.0664,0;3.3294,11.9312,0;5.0591,10.9272,0;4.5571,10.0624,0;

Duplicates DB12806_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12806_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12806_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12806_p0.sdf

Formula	C₃₉H₄₉ClN₄O₂
MW	641.29
InChIKey	YANGEESWIGIKOP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	100
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	8.47
logP	7.6487
PSA	50.6
MR	199.013
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.28334
PM7_Total_Energy_ev	-7053.20381
PM7_Electronic_Energy_ev	-84549.12376
PM7_Dipole_Debye	4.72369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.541
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	588.88
PM7_COSMO_Volue_cubic_ang	835.75
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	8.541
PM7_Energy_Gap_ev	7.784
PM7_Global_Hardness_ev	3.892
PM7_Global_Softness_ev	0.2569373072970195
PM7_Chemical_Potential_ev	-4.649
PM7_Electronigativity_ev	4.649
PM7_Back_Donation_Energy_ev	-0.973
PM7_Electrophilicity_ev	2.776618833504625
OPENEYE_Name	2-[[(1~{S},2~{R})-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
SMILES	c1ccc2c(c1)c(nn(c2=O)CC3CCCN3CCCCc4ccc(cc4)OCCCN5CCCCCC5)Cc6ccc(cc6)Cl
Canonical_SMILES	Clc1ccc(cc1)Cc1nn(C[C@H]2CCCN2CCCCc2ccc(cc2)OCCCN2CCCCCC2)c(=O)c2c1cccc2
InChI	1/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2
InChI_3D	1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1
AuxInfo	1/0/N:21,22,1,2,34,23,24,35,25,36,32,26,3,4,7,8,5,6,11,12,9,10,27,28,38,37,29,39,31,33,16,15,18,30,17,13,14,19,20,46,40,42,43,41,44,45/E:(1,2)(6,7)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s7d8;s5d6;s9d10;s11d12;s13;s14;;s21;s21;s22;;s25;s23;s24;s25;s26;s15s19;s16;s30;s32;s34;;s35;s36;s36;d19;s20s33s40;s27s28s38;s29s30s37;d20;s17s39;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;4.7996,7.4819,0;6.5346,7.4779,0;3.471,-2.9965,0;1.736,-2.9963,0;4.8019,8.4871,0;6.5369,8.4831,0;3.4709,-4.0017,0;1.7359,-4.0015,0;1.7371,0,0;1.7358,1.0057,0;2.6036,-2.4989,0;5.666,6.9824,0;5.6706,8.9928,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.5599,13.5342,0;.0589,12.6621,0;1.555,13.6838,0;.4217,11.7265,0;6.1522,-.3106,0;5.1507,-.3098,0;2.2922,12.9977,0;1.3811,11.4341,0;6.4594,.641,0;4.8396,.6422,0;2.6037,-1.4989,0;5.6636,5.9824,0;4.3394,1.5081,0;5.6613,4.9824,0;5.659,3.9824,0;3.9432,10.9968,0;5.6567,2.9824,0;3.0784,11.4988,0;4.8081,10.4948,0;3.4748,.0022,0;3.4735,1.0079,0;2.2135,12.0008,0;5.6526,1.2324,0;2.5985,2.5124,0;5.6729,9.9928,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.3664,7.2323,0;6.9667,7.2262,0;3.9037,-2.7459,0;1.3034,-2.7456,0;4.3688,8.7368,0;6.9713,8.7308,0;3.9046,-4.2505,0;1.3021,-4.2502,0;.0819,13.681,0;.597,14.0329,0;-.3548,12.3812,0;-.3077,13.0021,0;1.3727,14.1494,0;1.9685,13.965,0;.3848,11.2279,0;-.0728,11.6528,0;6.0999,-.8079,0;6.6413,-.4141,0;4.6617,-.4142,0;5.2029,-.8071,0;2.5432,13.4301,0;2.7695,12.8488,0;1.7479,11.0943,0;1.132,11.0006,0;6.9162,.4375,0;6.7104,1.0734,0;4.383,.4384,0;2.1037,-1.4988,0;3.1037,-1.499,0;6.1636,5.9812,0;5.1636,5.9835,0;4.0893,1.9411,0;4.7723,1.7583,0;5.1613,4.9835,0;6.1613,4.9812,0;5.159,3.9836,0;6.159,3.9812,0;4.1942,11.4292,0;3.6922,10.5644,0;5.1567,2.9836,0;6.1567,2.9812,0;2.8274,11.0664,0;3.3294,11.9312,0;5.0591,10.9272,0;4.5571,10.0624,0;
Duplicates	DB12806_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12806_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12806_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12806_p0.sdf