CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198564_p7_t0 (2541489)

Formula C₂₅H₃₀N₇O₂

MW 460.56

InChIKey CBHUSCSYQHQLDW-WELIFMEFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 3.0108

PSA 100.47

MR 136.221

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.42885

PM7_Total_Energy_ev -5360.88301

PM7_Electronic_Energy_ev -51712.39698

PM7_Dipole_Debye 10.8557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.558

PM7_LUMO_Energy_ev -3.346

PM7_COSMO_Area_square_ang 458.53

PM7_COSMO_Volue_cubic_ang 553.35

PM7_Electron_Affinity_ev 3.346

PM7_Ionization_Energy_ev 10.558

PM7_Energy_Gap_ev 7.212

PM7_Global_Hardness_ev 3.606

PM7_Global_Softness_ev 0.2773155851358846

PM7_Chemical_Potential_ev -6.952

PM7_Electronigativity_ev 6.952

PM7_Back_Donation_Energy_ev -0.9015

PM7_Electrophilicity_ev 6.701373266777593

OPENEYE_Name (1'~{S},8~{R})-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)-1'-(1~{H}-pyrazol-3-ylmethyl)spiro[5~{H}-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidin-1-ium]-7-one

SMILES c1cc(ccc1N2C(=O)C3(c4c(cnc(n4)NCC5CC5)C2)CC[NH+](C3)Cc6cc[nH]n6)OC

Canonical_SMILES COc1ccc(cc1)N1Cc2cnc(nc2[C@@]2(C1=O)CC[N@@H+](C2)Cc1n[nH]cc1)NCC1CC1

InChI 1/C25H29N7O2/c1-34-21-6-4-20(5-7-21)32-14-18-13-27-24(26-12-17-2-3-17)29-22(18)25(23(32)33)9-11-31(16-25)15-19-8-10-28-30-19/h4-8,10,13,17H,2-3,9,11-12,14-16H2,1H3,(H,28,30)(H,26,27,29)/p+1/fC25H30N7O2/h26,28,31H/q+1

InChI_3D 1S/C25H29N7O2/c1-34-21-6-4-20(5-7-21)32-14-18-13-27-24(26-12-17-2-3-17)29-22(18)25(23(32)33)9-11-31(16-25)15-19-8-10-28-30-19/h4-8,10,13,17H,2-3,9,11-12,14-16H2,1H3,(H,28,30)(H,26,27,29)/p+1/t25-/m1/s1

AuxInfo 1/1/N:23,16,17,1,2,3,4,5,18,7,19,25,6,15,24,20,21,8,12,9,10,11,14,13,22,32,26,29,27,28,31,30,33,34/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;s1d2;s3d4;s8;s5;;;s8;;s16;;s18;;s16s17;s11s14s18s20;;s12;s21;s6d13;d11s13;d12;s7s28;s9s14s15;s19s20s24;s13s25;d14;s10s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s25;s25;s29;s32;s31;/rC:5.2074,-.0303,0;4.3291,-1.5266,0;6.0743,-.5391,0;5.196,-2.0354,0;3.2868,6.2791,0;.8635,-.5043,0;3.0833,7.2598,0;1.7367,-.0102,0;4.3392,-.5266,0;6.073,-1.5443,0;1.7426,.9968,0;2.4171,5.7856,0;.0051,1.0055,0;3.4826,.9866,0;2.6011,-.516,0;-3.8873,.9078,0;-4.2322,-.0309,0;3.4296,2.0899,0;3.1232,3.0475,0;1.8028,2.0971,0;-3.2448,.1391,0;2.6136,1.5024,0;7.805,-1.5567,0;2.3082,4.7916,0;-1.7269,1.0101,0;;.8736,1.5067,0;1.6746,6.4561,0;2.088,7.3717,0;3.4768,-.0204,0;2.1176,3.052,0;-.8596,1.5078,0;4.353,1.4789,0;6.9354,-2.0505,0;5.2103,.4697,0;3.894,-1.7728,0;6.5084,-.291,0;5.191,-2.5354,0;3.7423,6.073,0;.8601,-1.0043,0;3.4201,7.6293,0;2.9195,-.9015,0;2.2771,-.8968,0;-4.3197,1.1589,0;-3.5651,1.2901,0;-4.234,-.5309,0;-4.7243,.0576,0;3.8873,2.2912,0;3.6777,1.6558,0;3.0732,3.545,0;3.6127,3.1493,0;1.5509,1.6652,0;1.3469,2.3025,0;-3.0754,-.3314,0;7.5581,-1.1219,0;8.0519,-1.9915,0;8.2398,-1.3098,0;2.8052,4.7371,0;1.8112,4.846,0;-1.9758,1.4437,0;-1.4781,.5764,0;1.8407,7.8062,0;-.8583,2.0078,0;1.629,3.1581,0;

Duplicates CHEMBL5198564_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198564_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198564_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198564_p7_t0.sdf

Formula	C₂₅H₃₀N₇O₂
MW	460.56
InChIKey	CBHUSCSYQHQLDW-WELIFMEFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	3.0108
PSA	100.47
MR	136.221
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.42885
PM7_Total_Energy_ev	-5360.88301
PM7_Electronic_Energy_ev	-51712.39698
PM7_Dipole_Debye	10.8557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.558
PM7_LUMO_Energy_ev	-3.346
PM7_COSMO_Area_square_ang	458.53
PM7_COSMO_Volue_cubic_ang	553.35
PM7_Electron_Affinity_ev	3.346
PM7_Ionization_Energy_ev	10.558
PM7_Energy_Gap_ev	7.212
PM7_Global_Hardness_ev	3.606
PM7_Global_Softness_ev	0.2773155851358846
PM7_Chemical_Potential_ev	-6.952
PM7_Electronigativity_ev	6.952
PM7_Back_Donation_Energy_ev	-0.9015
PM7_Electrophilicity_ev	6.701373266777593
OPENEYE_Name	(1'~{S},8~{R})-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)-1'-(1~{H}-pyrazol-3-ylmethyl)spiro[5~{H}-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidin-1-ium]-7-one
SMILES	c1cc(ccc1N2C(=O)C3(c4c(cnc(n4)NCC5CC5)C2)CC[NH+](C3)Cc6cc[nH]n6)OC
Canonical_SMILES	COc1ccc(cc1)N1Cc2cnc(nc2[C@@]2(C1=O)CC[N@@H+](C2)Cc1n[nH]cc1)NCC1CC1
InChI	1/C25H29N7O2/c1-34-21-6-4-20(5-7-21)32-14-18-13-27-24(26-12-17-2-3-17)29-22(18)25(23(32)33)9-11-31(16-25)15-19-8-10-28-30-19/h4-8,10,13,17H,2-3,9,11-12,14-16H2,1H3,(H,28,30)(H,26,27,29)/p+1/fC25H30N7O2/h26,28,31H/q+1
InChI_3D	1S/C25H29N7O2/c1-34-21-6-4-20(5-7-21)32-14-18-13-27-24(26-12-17-2-3-17)29-22(18)25(23(32)33)9-11-31(16-25)15-19-8-10-28-30-19/h4-8,10,13,17H,2-3,9,11-12,14-16H2,1H3,(H,28,30)(H,26,27,29)/p+1/t25-/m1/s1
AuxInfo	1/1/N:23,16,17,1,2,3,4,5,18,7,19,25,6,15,24,20,21,8,12,9,10,11,14,13,22,32,26,29,27,28,31,30,33,34/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;s1d2;s3d4;s8;s5;;;s8;;s16;;s18;;s16s17;s11s14s18s20;;s12;s21;s6d13;d11s13;d12;s7s28;s9s14s15;s19s20s24;s13s25;d14;s10s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s25;s25;s29;s32;s31;/rC:5.2074,-.0303,0;4.3291,-1.5266,0;6.0743,-.5391,0;5.196,-2.0354,0;3.2868,6.2791,0;.8635,-.5043,0;3.0833,7.2598,0;1.7367,-.0102,0;4.3392,-.5266,0;6.073,-1.5443,0;1.7426,.9968,0;2.4171,5.7856,0;.0051,1.0055,0;3.4826,.9866,0;2.6011,-.516,0;-3.8873,.9078,0;-4.2322,-.0309,0;3.4296,2.0899,0;3.1232,3.0475,0;1.8028,2.0971,0;-3.2448,.1391,0;2.6136,1.5024,0;7.805,-1.5567,0;2.3082,4.7916,0;-1.7269,1.0101,0;;.8736,1.5067,0;1.6746,6.4561,0;2.088,7.3717,0;3.4768,-.0204,0;2.1176,3.052,0;-.8596,1.5078,0;4.353,1.4789,0;6.9354,-2.0505,0;5.2103,.4697,0;3.894,-1.7728,0;6.5084,-.291,0;5.191,-2.5354,0;3.7423,6.073,0;.8601,-1.0043,0;3.4201,7.6293,0;2.9195,-.9015,0;2.2771,-.8968,0;-4.3197,1.1589,0;-3.5651,1.2901,0;-4.234,-.5309,0;-4.7243,.0576,0;3.8873,2.2912,0;3.6777,1.6558,0;3.0732,3.545,0;3.6127,3.1493,0;1.5509,1.6652,0;1.3469,2.3025,0;-3.0754,-.3314,0;7.5581,-1.1219,0;8.0519,-1.9915,0;8.2398,-1.3098,0;2.8052,4.7371,0;1.8112,4.846,0;-1.9758,1.4437,0;-1.4781,.5764,0;1.8407,7.8062,0;-.8583,2.0078,0;1.629,3.1581,0;
Duplicates	CHEMBL5198564_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198564_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198564_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198564_p7_t0.sdf