CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02747_p7 (3019)

Formula C₂₅H₃₅N₆O₄

MW 483.59

InChIKey HDGWGGCPTVXRNA-DPOHACQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.56

logP 2.2801

PSA 188

MR 137.014

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.10324

PM7_Total_Energy_ev -5835.64952

PM7_Electronic_Energy_ev -58271.92267

PM7_Dipole_Debye 22.17077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.229

PM7_LUMO_Energy_ev -3.509

PM7_COSMO_Area_square_ang 476.1

PM7_COSMO_Volue_cubic_ang 599.1

PM7_Electron_Affinity_ev 3.509

PM7_Ionization_Energy_ev 10.229

PM7_Energy_Gap_ev 6.72

PM7_Global_Hardness_ev 3.36

PM7_Global_Softness_ev 0.2976190476190476

PM7_Chemical_Potential_ev -6.869

PM7_Electronigativity_ev 6.869

PM7_Back_Donation_Energy_ev -0.84

PM7_Electrophilicity_ev 7.0213037202380955

OPENEYE_Name (2~{R})-2-[[(1~{S})-1-[[(1~{S})-4-(diaminomethyleneammonio)-1-(phenylcarbamoyl)butyl]carbamoyl]-3-phenyl-propyl]ammonio]propanoate

SMILES c1ccc(cc1)CCC(C(=O)NC(C(=O)Nc2ccccc2)CCC[NH+]=C(N)N)[NH2+]C(C(=O)[O-])C

Canonical_SMILES NC(=[NH]CCC[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H]([NH2+][C@@H](C(=O)O)C)CCc1ccccc1)N

InChI 1/C25H34N6O4/c1-17(24(34)35)29-21(15-14-18-9-4-2-5-10-18)23(33)31-20(13-8-16-28-25(26)27)22(32)30-19-11-6-3-7-12-19/h2-7,9-12,17,20-21,29H,8,13-16H2,1H3,(H,30,32)(H,31,33)(H,34,35)(H4,26,27,28)/p+1/fC25H35N6O4/h28-31H,26-27H2/q+1

InChI_3D 1S/C25H35N6O4/c1-17(24(34)35)29-21(15-14-18-9-4-2-5-10-18)23(33)31-20(13-8-16-28-25(26)27)22(32)30-19-11-6-3-7-12-19/h2-7,9-12,17,20-21,28-29H,8,13-16,26-27H2,1H3,(H,30,32)(H,31,33)(H,34,35)/p+1/t17-,20+,21+/m1/s1

AuxInfo 1/1/N:17,1,2,3,4,5,6,20,7,8,9,10,21,18,19,22,25,11,12,23,24,13,14,15,16,26,27,31,30,28,29,32,33,34,35/E:(4,5)(6,7)(9,10)(11,12)(26,27)(34,35)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s11;s18;;s20;s20;s13s21;s14s19;s15s17;s16;s16;s12s13;s14s23;s24s25;d16s22;d13;d14;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s27;s27;s28;s29;s30;s30;s31;/rC:;-7.3764,6.3764,0;-.8675,.4975,0;.8675,.4975,0;-6.8789,5.5089,0;-6.8789,7.2439,0;-.8675,1.5027,0;.8675,1.5027,0;-5.8737,5.5089,0;-5.8737,7.2439,0;0,2.0104,0;-5.366,6.3764,0;-3.866,5.5104,0;-2,4.0104,0;-4,2.0104,0;-2.7321,9.0104,0;-5,3.0104,0;0,3.0104,0;-1,3.0104,0;-1.866,6.5104,0;-1.866,5.5104,0;-1.866,7.5104,0;-2.866,5.5104,0;-2,3.0104,0;-4,3.0104,0;-2.7321,10.0104,0;-3.5981,8.5104,0;-4.366,6.3764,0;-2.866,4.5104,0;-3,3.0104,0;-1.866,8.5104,0;-4.366,4.6444,0;-1.134,4.5104,0;-4.866,1.5104,0;-3.134,1.5104,0;0,-.5,0;-7.8764,6.3764,0;-1.3001,.2469,0;1.3001,.2469,0;-7.1296,5.0763,0;-7.1296,7.6766,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.625,5.0752,0;-5.625,7.6777,0;-5,2.5104,0;-5,3.5104,0;-5.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-1.366,6.5104,0;-2.366,6.5104,0;-1.866,5.0104,0;-1.366,5.5104,0;-1.366,7.5104,0;-2.366,7.5104,0;-2.866,6.0104,0;-2,2.5104,0;-4,3.5104,0;-2.299,10.2604,0;-3.1651,10.2604,0;-4.0311,8.7604,0;-3.5981,8.0104,0;-4.116,6.8094,0;-3.299,4.2604,0;-3,2.5104,0;-3,3.5104,0;-1.433,8.7604,0;

Duplicates DB02747_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02747_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02747_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02747_p7.sdf

Formula	C₂₅H₃₅N₆O₄
MW	483.59
InChIKey	HDGWGGCPTVXRNA-DPOHACQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.56
logP	2.2801
PSA	188
MR	137.014
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.10324
PM7_Total_Energy_ev	-5835.64952
PM7_Electronic_Energy_ev	-58271.92267
PM7_Dipole_Debye	22.17077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.229
PM7_LUMO_Energy_ev	-3.509
PM7_COSMO_Area_square_ang	476.1
PM7_COSMO_Volue_cubic_ang	599.1
PM7_Electron_Affinity_ev	3.509
PM7_Ionization_Energy_ev	10.229
PM7_Energy_Gap_ev	6.72
PM7_Global_Hardness_ev	3.36
PM7_Global_Softness_ev	0.2976190476190476
PM7_Chemical_Potential_ev	-6.869
PM7_Electronigativity_ev	6.869
PM7_Back_Donation_Energy_ev	-0.84
PM7_Electrophilicity_ev	7.0213037202380955
OPENEYE_Name	(2~{R})-2-[[(1~{S})-1-[[(1~{S})-4-(diaminomethyleneammonio)-1-(phenylcarbamoyl)butyl]carbamoyl]-3-phenyl-propyl]ammonio]propanoate
SMILES	c1ccc(cc1)CCC(C(=O)NC(C(=O)Nc2ccccc2)CCC[NH+]=C(N)N)[NH2+]C(C(=O)[O-])C
Canonical_SMILES	NC(=[NH]CCC[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H]([NH2+][C@@H](C(=O)O)C)CCc1ccccc1)N
InChI	1/C25H34N6O4/c1-17(24(34)35)29-21(15-14-18-9-4-2-5-10-18)23(33)31-20(13-8-16-28-25(26)27)22(32)30-19-11-6-3-7-12-19/h2-7,9-12,17,20-21,29H,8,13-16H2,1H3,(H,30,32)(H,31,33)(H,34,35)(H4,26,27,28)/p+1/fC25H35N6O4/h28-31H,26-27H2/q+1
InChI_3D	1S/C25H35N6O4/c1-17(24(34)35)29-21(15-14-18-9-4-2-5-10-18)23(33)31-20(13-8-16-28-25(26)27)22(32)30-19-11-6-3-7-12-19/h2-7,9-12,17,20-21,28-29H,8,13-16,26-27H2,1H3,(H,30,32)(H,31,33)(H,34,35)/p+1/t17-,20+,21+/m1/s1
AuxInfo	1/1/N:17,1,2,3,4,5,6,20,7,8,9,10,21,18,19,22,25,11,12,23,24,13,14,15,16,26,27,31,30,28,29,32,33,34,35/E:(4,5)(6,7)(9,10)(11,12)(26,27)(34,35)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s11;s18;;s20;s20;s13s21;s14s19;s15s17;s16;s16;s12s13;s14s23;s24s25;d16s22;d13;d14;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s27;s27;s28;s29;s30;s30;s31;/rC:;-7.3764,6.3764,0;-.8675,.4975,0;.8675,.4975,0;-6.8789,5.5089,0;-6.8789,7.2439,0;-.8675,1.5027,0;.8675,1.5027,0;-5.8737,5.5089,0;-5.8737,7.2439,0;0,2.0104,0;-5.366,6.3764,0;-3.866,5.5104,0;-2,4.0104,0;-4,2.0104,0;-2.7321,9.0104,0;-5,3.0104,0;0,3.0104,0;-1,3.0104,0;-1.866,6.5104,0;-1.866,5.5104,0;-1.866,7.5104,0;-2.866,5.5104,0;-2,3.0104,0;-4,3.0104,0;-2.7321,10.0104,0;-3.5981,8.5104,0;-4.366,6.3764,0;-2.866,4.5104,0;-3,3.0104,0;-1.866,8.5104,0;-4.366,4.6444,0;-1.134,4.5104,0;-4.866,1.5104,0;-3.134,1.5104,0;0,-.5,0;-7.8764,6.3764,0;-1.3001,.2469,0;1.3001,.2469,0;-7.1296,5.0763,0;-7.1296,7.6766,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.625,5.0752,0;-5.625,7.6777,0;-5,2.5104,0;-5,3.5104,0;-5.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-1.366,6.5104,0;-2.366,6.5104,0;-1.866,5.0104,0;-1.366,5.5104,0;-1.366,7.5104,0;-2.366,7.5104,0;-2.866,6.0104,0;-2,2.5104,0;-4,3.5104,0;-2.299,10.2604,0;-3.1651,10.2604,0;-4.0311,8.7604,0;-3.5981,8.0104,0;-4.116,6.8094,0;-3.299,4.2604,0;-3,2.5104,0;-3,3.5104,0;-1.433,8.7604,0;
Duplicates	DB02747_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02747_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02747_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02747_p7.sdf