CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198564_p0_t0 (2541487)

Formula C₂₅H₂₉N₇O₂

MW 459.55

InChIKey CBHUSCSYQHQLDW-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 2.7966

PSA 99.27

MR 135.258

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.93174

PM7_Total_Energy_ev -5353.06033

PM7_Electronic_Energy_ev -50865.90895

PM7_Dipole_Debye 2.70977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.357

PM7_LUMO_Energy_ev -0.253

PM7_COSMO_Area_square_ang 457.53

PM7_COSMO_Volue_cubic_ang 556.63

PM7_Electron_Affinity_ev 0.253

PM7_Ionization_Energy_ev 8.357

PM7_Energy_Gap_ev 8.104

PM7_Global_Hardness_ev 4.052

PM7_Global_Softness_ev 0.24679170779861798

PM7_Chemical_Potential_ev -4.305

PM7_Electronigativity_ev 4.305

PM7_Back_Donation_Energy_ev -1.013

PM7_Electrophilicity_ev 2.2868984452122407

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'-pyrrolidine]-7-one

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

Canonical_SMILES COc1ccc(cc1)N1Cc2cnc(nc2[C@@]2(C1=O)CCN(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)/f/h26,28H

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)/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:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.2074,-.0303,0;4.3291,-1.5266,0;6.0743,-.5391,0;5.196,-2.0354,0;1.2652,5.6238,0;.8635,-.5043,0;.4578,6.2164,0;1.7367,-.0102,0;4.3392,-.5266,0;6.073,-1.5443,0;1.7426,.9968,0;.9491,4.6752,0;.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;1.5334,3.8636,0;-1.7269,1.0101,0;;.8736,1.5067,0;-.0513,4.6765,0;-.3567,5.6335,0;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;1.7416,5.7754,0;.8601,-1.0043,0;.4608,6.7164,0;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;1.9392,4.1557,0;1.1276,3.5715,0;-1.9758,1.4437,0;-1.4781,.5764,0;-.8313,5.791,0;-.8583,2.0078,0;

Duplicates CHEMBL5198564_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198564_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198564_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198564_p0_t0.sdf

Formula	C₂₅H₂₉N₇O₂
MW	459.55
InChIKey	CBHUSCSYQHQLDW-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	2.7966
PSA	99.27
MR	135.258
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.93174
PM7_Total_Energy_ev	-5353.06033
PM7_Electronic_Energy_ev	-50865.90895
PM7_Dipole_Debye	2.70977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.357
PM7_LUMO_Energy_ev	-0.253
PM7_COSMO_Area_square_ang	457.53
PM7_COSMO_Volue_cubic_ang	556.63
PM7_Electron_Affinity_ev	0.253
PM7_Ionization_Energy_ev	8.357
PM7_Energy_Gap_ev	8.104
PM7_Global_Hardness_ev	4.052
PM7_Global_Softness_ev	0.24679170779861798
PM7_Chemical_Potential_ev	-4.305
PM7_Electronigativity_ev	4.305
PM7_Back_Donation_Energy_ev	-1.013
PM7_Electrophilicity_ev	2.2868984452122407
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'-pyrrolidine]-7-one
SMILES	c1cc(ccc1N2C(=O)C3(c4c(cnc(n4)NCC5CC5)C2)CCN(C3)Cc6cc[nH]n6)OC
Canonical_SMILES	COc1ccc(cc1)N1Cc2cnc(nc2[C@@]2(C1=O)CCN(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)/f/h26,28H
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)/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:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.2074,-.0303,0;4.3291,-1.5266,0;6.0743,-.5391,0;5.196,-2.0354,0;1.2652,5.6238,0;.8635,-.5043,0;.4578,6.2164,0;1.7367,-.0102,0;4.3392,-.5266,0;6.073,-1.5443,0;1.7426,.9968,0;.9491,4.6752,0;.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;1.5334,3.8636,0;-1.7269,1.0101,0;;.8736,1.5067,0;-.0513,4.6765,0;-.3567,5.6335,0;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;1.7416,5.7754,0;.8601,-1.0043,0;.4608,6.7164,0;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;1.9392,4.1557,0;1.1276,3.5715,0;-1.9758,1.4437,0;-1.4781,.5764,0;-.8313,5.791,0;-.8583,2.0078,0;
Duplicates	CHEMBL5198564_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198564_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198564_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198564_p0_t0.sdf